ChemSpider 2D Image | 2-mercapto-3-furan-2-ylpropenoic acid | C7H6O3S

2-mercapto-3-furan-2-ylpropenoic acid

  • Molecular FormulaC7H6O3S
  • Average mass170.186 Da
  • Monoisotopic mass170.003769 Da
  • ChemSpider ID4942392

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2Z)-3-(2-Furyl)-2-sulfanylacrylic acid [ACD/IUPAC Name]
(2Z)-3-(2-Furyl)-2-sulfanylacrylsäure [German] [ACD/IUPAC Name]
2-mercapto-3-furan-2-ylpropenoic acid
2-Propenoic acid, 3-(2-furanyl)-2-mercapto-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-(2-furyl)-2-sulfanylacrylique [French] [ACD/IUPAC Name]
(Z)-3-(furan-2-yl)-2-mercaptoacrylic acid
??-mercapto-??-(2-furyl) acrylic acid
19334-19-1 [RN]
2-Propenoic acid, 3-(2-furanyl)-2-mercapto- [ACD/Index Name]
55927-33-8 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Rmi-71626 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 311.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 141.9±27.9 °C
Index of Refraction: 1.638
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 121.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000301  (Modified Grain method)
    Subcooled liquid VP: 0.0012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8974
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4442.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.511E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.7747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4178
   Biowin6 (MITI Non-Linear Model):   0.2965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6630
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 8.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5113 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.29
      Log Koc:  1.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.992E+005  hours   (2.08E+004 days)
    Half-Life from Model Lake : 5.446E+006  hours   (2.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0287          2.12         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 601 hr

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